Python (my-rdkit-env)
import numpy as npfrom utils import build_datasetimport torchfrom torch.optim import Adamfrom torch.utils.data import DataLoaderfrom utils.MY_GNN import collate_molgraphs, EarlyStopping, run_an_eval_epoch_heterogeneous_return_weight,\ set_random_seed, MGAfrom utils.MY_GNN import pos_weightimport osimport timeimport pandas as pdstart = time.time()os.environ["CUDA_VISIBLE_DEVICES"] = "7"# fix parameters of modelargs = {}args['device'] = "cuda" if torch.cuda.is_available() else "cpu"args['atom_data_field'] = 'atom'args['bond_data_field'] = 'etype'args['classification_metric_name'] = 'roc_auc'args['regression_metric_name'] = 'r2'# model parameterargs['num_epochs'] = 500args['patience'] = 50args['batch_size'] = 128args['mode'] = 'higher'args['in_feats'] = 40args['rgcn_hidden_feats'] = [64, 64]args['classifier_hidden_feats'] = 64args['rgcn_drop_out'] = 0.2args['drop_out'] = 0.2args['lr'] = 3args['weight_decay'] = 5args['loop'] = True# task name (model name)args['task_name'] = 'toxicity' # changeargs['data_name'] = 'toxicity' # changeargs['times'] = 1# selected task, generate select task index, task class, and classification_numargs['select_task_list'] = ['Carcinogenicity', 'Ames Mutagenicity', 'Respiratory toxicity', 'Eye irritation', 'Eye corrosion', 'Cardiotoxicity1', 'Cardiotoxicity5', 'Cardiotoxicity10', 'Cardiotoxicity30', 'CYP1A2', 'CYP2C19', 'CYP2C9', 'CYP2D6', 'CYP3A4', 'NR-AR', 'NR-AR-LBD', 'NR-AhR', 'NR-Aromatase', 'NR-ER', 'NR-ER-LBD', 'NR-PPAR-gamma', 'SR-ARE', 'SR-ATAD5', 'SR-HSE', 'SR-MMP', 'SR-p53', 'Acute oral toxicity (LD50)', 'LC50DM', 'BCF', 'LC50', 'IGC50'] # changeargs['select_task_index'] = []args['classification_num'] = 0args['regression_num'] = 0args['all_task_list'] =['Carcinogenicity', 'Ames Mutagenicity', 'Respiratory toxicity', 'Eye irritation', 'Eye corrosion', 'Cardiotoxicity1', 'Cardiotoxicity5', 'Cardiotoxicity10', 'Cardiotoxicity30', 'CYP1A2', 'CYP2C19', 'CYP2C9', 'CYP2D6', 'CYP3A4', 'NR-AR', 'NR-AR-LBD', 'NR-AhR', 'NR-Aromatase', 'NR-ER', 'NR-ER-LBD', 'NR-PPAR-gamma', 'SR-ARE', 'SR-ATAD5', 'SR-HSE', 'SR-MMP', 'SR-p53', 'Acute oral toxicity (LD50)', 'LC50DM', 'BCF', 'LC50', 'IGC50']# change# generate select task indexfor index, task in enumerate(args['all_task_list']): if task in args['select_task_list']: args['select_task_index'].append(index)# generate classification_numfor task in args['select_task_list']: if task in ['Carcinogenicity', 'Ames Mutagenicity', 'Respiratory toxicity', 'Eye irritation', 'Eye corrosion', 'Cardiotoxicity1', 'Cardiotoxicity5', 'Cardiotoxicity10', 'Cardiotoxicity30', 'CYP1A2', 'CYP2C19', 'CYP2C9', 'CYP2D6', 'CYP3A4', 'NR-AR', 'NR-AR-LBD', 'NR-AhR', 'NR-Aromatase', 'NR-ER', 'NR-ER-LBD', 'NR-PPAR-gamma', 'SR-ARE', 'SR-ATAD5', 'SR-HSE', 'SR-MMP', 'SR-p53', 'Hepatotoxicity']: args['classification_num'] = args['classification_num'] + 1 if task in ['Acute oral toxicity (LD50)', 'LC50DM', 'BCF', 'LC50', 'IGC50', 'Urinary_tract_toxicity']: args['regression_num'] = args['regression_num'] + 1# generate classification_numif args['classification_num'] != 0 and args['regression_num'] != 0: args['task_class'] = 'classification_regression'if args['classification_num'] != 0 and args['regression_num'] == 0: args['task_class'] = 'classification'if args['classification_num'] == 0 and args['regression_num'] != 0: args['task_class'] = 'regression'args['bin_path'] = '../data/' + args['data_name'] + '.bin'args['group_path'] = '../data/' + args['data_name'] + '_group.csv'result_pd = pd.DataFrame(columns=args['select_task_list'] + ['group'] + args['select_task_list'] + ['group'] + args['select_task_list'] + ['group'])all_times_train_result = []all_times_val_result = []all_times_test_result = []for time_id in range(args['times']): set_random_seed(2020 + time_id) one_time_train_result = [] one_time_val_result = [] one_time_test_result = [] print('***************************************************************************************************') print('{}, {}/{} time'.format(args['task_name'], time_id + 1, args['times'])) print('***************************************************************************************************') train_set, val_set, test_set, task_number = build_dataset.load_graph_from_csv_bin_for_splited( bin_path=args['bin_path'], group_path=args['group_path'], select_task_index=args['select_task_index'] ) print("Molecule graph generation is complete !") train_loader = DataLoader(dataset=train_set, batch_size=args['batch_size'], shuffle=True, collate_fn=collate_molgraphs) val_loader = DataLoader(dataset=val_set, batch_size=args['batch_size'], shuffle=True, collate_fn=collate_molgraphs) test_loader = DataLoader(dataset=test_set, batch_size=args['batch_size'], collate_fn=collate_molgraphs) pos_weight_np = pos_weight(train_set, classification_num=args['classification_num']) loss_criterion_c = torch.nn.BCEWithLogitsLoss(reduction='none', pos_weight=pos_weight_np.to(args['device'])) loss_criterion_r = torch.nn.MSELoss(reduction='none') model = MGA(in_feats=args['in_feats'], rgcn_hidden_feats=args['rgcn_hidden_feats'], n_tasks=31, rgcn_drop_out=args['rgcn_drop_out'], classifier_hidden_feats=args['classifier_hidden_feats'], dropout=args['drop_out'], loop=args['loop'], return_weight=True) optimizer = Adam(model.parameters(), lr=10 ** -args['lr'], weight_decay=10 ** -args['weight_decay']) stopper = EarlyStopping(patience=args['patience'], task_name=args['task_name'], mode=args['mode']) model.to(args['device']) stopper.load_checkpoint(model) # selected test molecules selected_data = pd.read_csv('data for interpretation/Ames Mutagenicity_test_for_interpretation.csv') selected_mol_list = selected_data['smiles'].tolist() # visual test set run_an_eval_epoch_heterogeneous_return_weight(args, model, test_loader, vis_list=selected_mol_list)Using backend: pytorch
*************************************************************************************************** toxicity, 1/1 time *************************************************************************************************** 41496 4924 8253 31 Molecule graph generation is complete ! Tasks: 0 Carcinogenicity ********************** Predict values: tensor(0.4743) True values: tensor(1.) O=[N+]([O-])c1cc[n+]([O-])c2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7678) True values: tensor(1.) O=[N+]([O-])c1cc(C(O)=Nc2cccc(Br)c2)cs1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.3635) True values: tensor(1.) O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6537) True values: tensor(1.) O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8248) True values: tensor(1.) O=[N+]([O-])c1ccc2cccc3c2c1CC3
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8424) True values: tensor(1.) Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8443) True values: tensor(1.) O=C(Cl)c1ccccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8642) True values: tensor(1.) Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9108) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4883) True values: tensor(1.) COc1ccccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9174) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c(O)ccc4c5ccccc5c1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7914) True values: tensor(1.) O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7670) True values: tensor(1.) O=c1oc2c([N+](=O)[O-])cccc2c2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8378) True values: tensor(1.) Cc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4454) True values: tensor(1.) O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.2126) True values: tensor(1.) [O-][N+]([O-])=C1CCCC1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9324) True values: tensor(1.) COc1ccc(N(CCCl)CCCl)c2cc([N+](=O)[O-])oc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8528) True values: tensor(1.) O=[N+]([O-])c1cc2c3c(c1)CCc1cc([N+](=O)[O-])cc(c1-3)CC2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9363) True values: tensor(1.) O=[N+]([O-])c1ccc2nc3ccccc3nc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4246) True values: tensor(1.) CCOP(=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8840) True values: tensor(1.) O=c1c(=O)c2ccc([N+](=O)[O-])c3ccc4cccc1c4c32
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7601) True values: tensor(1.) Nc1cccc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6975) True values: tensor(1.) O=[N+]([O-])c1cccc2c(Cl)nsc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9010) True values: tensor(1.) O=[N+]([O-])c1cc([N+](=O)[O-])c2cccc3c2c1-c1ccccc1-3
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5030) True values: tensor(1.) O=[N+]([O-])c1ccccc1SSC(Cl)=C(Cl)Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8410) True values: tensor(1.) CN(C)CCCN=c1c2ccccc2[nH]c2c(Cl)ccc([N+](=O)[O-])c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7970) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)CCN2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8355) True values: tensor(1.) O=[N+]([O-])c1cc(C(O)=Nc2ccccc2F)cs1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8596) True values: tensor(1.) Cn1c([N+](=O)[O-])cnc1C1NC(CO)(CO)CO1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6740) True values: tensor(1.) Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9471) True values: tensor(1.) O=C1N=C(O)CN1N=CC=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7401) True values: tensor(1.) O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9483) True values: tensor(1.) COC(=O)C(=Cc1ccc([N+](=O)[O-])o1)[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6943) True values: tensor(1.) O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9064) True values: tensor(1.) COC(=O)C(C#N)=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9043) True values: tensor(1.) O=[N+]([O-])c1ccc2c3c4c(cccc4c4ccccc4c13)C(O)C2O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4476) True values: tensor(1.) O=C(O)C=Cc1cccc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6441) True values: tensor(1.) O=[N+]([O-])c1ccc(Nc2ccccc2O)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8759) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)c([N+](=O)[O-])cc1ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8999) True values: tensor(1.) O=[N+]([O-])c1cc2cccc3c2c(c1[N+](=O)[O-])-c1ccccc1-3
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7331) True values: tensor(1.) C=Cc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8342) True values: tensor(1.) N=C(O)C(=Cc1ccc([N+](=O)[O-])o1)c1ccco1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7577) True values: tensor(1.) O=[N+]([O-])c1cc(C(O)=Nc2ccccc2Br)cs1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7715) True values: tensor(1.) N#Cc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9958) True values: tensor(1.) [N-]=[N+]=Nc1ccc(F)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8269) True values: tensor(1.) O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8332) True values: tensor(1.) O=[N+]([O-])c1cc(CCl)cc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4983) True values: tensor(1.) O=[N+]([O-])c1cnc(CO)n1CCO
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4475) True values: tensor(1.) CC(O)=Nc1ccc(C=CC(=O)c2ccccc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7098) True values: tensor(1.) O=[N+]([O-])c1cccc2c[nH]nc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8767) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)CCc1cc3c(cc1-2)CCCC3
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6549) True values: tensor(1.) O=[N+]([O-])c1cccc2cccnc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9216) True values: tensor(1.) O=[N+]([O-])c1cc2c(ccc3cc(N(CCCl)CCCl)ccc32)o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4048) True values: tensor(1.) O=[N+]([O-])c1ccc(C=Cc2ccc(Cl)cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9036) True values: tensor(1.) Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9551) True values: tensor(1.) O=[N+]([O-])c1ccc(C=NN=C(O)c2ccc(O)cc2)o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9135) True values: tensor(1.) Nc1ccc(N)c2c1C(=O)c1cccc([N+](=O)[O-])c1C2=O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8843) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9111) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3ccc(O)c4c5ccccc5c1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8124) True values: tensor(1.) O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9212) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])ccc4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9137) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C(O)C(O)C=C4
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7899) True values: tensor(1.) Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9648) True values: tensor(1.) O=[N+]([O-])c1ccc(N=Nc2ccc(N(CCO)CCO)cc2)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6614) True values: tensor(1.) O=[N+]([O-])c1ccccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5603) True values: tensor(1.) CC(=O)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7362) True values: tensor(1.) O=[N+]([O-])c1ccc(Br)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8438) True values: tensor(1.) Nc1cc([N+](=O)[O-])c(N)cc1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9027) True values: tensor(1.) O=[N+]([O-])c1cc2c3c(ccc4cccc(c43)CC2)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9267) True values: tensor(1.) O=Nc1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9013) True values: tensor(1.) O=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4022) True values: tensor(1.) O=[N+]([O-])c1ccccc1SSC(F)=C(Cl)Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.1104) True values: tensor(1.) COC(O)=Nc1nc2ccc(C(=NO)c3ccc(F)cc3)cc2[nH]1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7975) True values: tensor(1.) Nc1cc([N+](=O)[O-])ccc1C(=O)O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8803) True values: tensor(1.) CN(C)CCCN=c1c2ccccc2[nH]c2c(F)ccc([N+](=O)[O-])c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8151) True values: tensor(1.) O=CN(O)c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6176) True values: tensor(1.) CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9099) True values: tensor(1.) O=C(Nc1ccc(Cl)cc1)c1csc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9281) True values: tensor(1.) O=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9128) True values: tensor(1.) CC(=O)Oc1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8993) True values: tensor(1.) O=Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7123) True values: tensor(1.) Cc1ccc2c([N+](=O)[O-])cccc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5004) True values: tensor(1.) O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6568) True values: tensor(1.) CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5508) True values: tensor(1.) O=C1OC(=O)c2cc([N+](=O)[O-])ccc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9881) True values: tensor(1.) O=[N+]([O-])c1ccc(C=CC(O)=NN=Cc2ccc([N+](=O)[O-])o2)o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7726) True values: tensor(1.) O=[N+]([O-])c1ccc2snc(Cl)c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6948) True values: tensor(1.) O=[N+]([O-])c1cccc(CCl)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7754) True values: tensor(1.) O=[N+]([O-])c1ccc2c(CCO)c[nH]c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8797) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3cccc([N+](=O)[O-])c3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7520) True values: tensor(1.) O=[N+]([O-])c1ccc(CCl)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.0936) True values: tensor(1.) Cc1c(C(O)=NCCO)[n+]([O-])c2ccccc2[n+]1[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8669) True values: tensor(1.) CN(C)CCCN=c1c2ccccc2[nH]c2ccc([N+](=O)[O-])cc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9583) True values: tensor(1.) O=C(Nc1ccc([N+](=O)[O-])cc1)c1csc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9316) True values: tensor(1.) O=[N+]([O-])c1cc2ccc3cc4ccccc4c4ccc(c1)c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8178) True values: tensor(1.) Cc1cc([N+](=O)[O-])ccc1N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9227) True values: tensor(1.) O=[N+]([O-])c1cc2cc(N(CCCl)CCCl)ccc2o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9420) True values: tensor(1.) CN(C)N=Nc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8814) True values: tensor(1.) CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9151) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C=CC(O)C4O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9148) True values: tensor(1.) O=[N+]([O-])c1ccc(C=C=[N+]([O-])O)o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8864) True values: tensor(1.) Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9282) True values: tensor(1.) O=[N+]([O-])c1cc2cccc3c4ccccc4c4cccc1c4c23
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8237) True values: tensor(1.) O=[N+]([O-])c1cc2c3c(c1)CCc1c4c(cc(c1-3)CC2)CCCC4
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7252) True values: tensor(1.) O=[N+]([O-])c1ccc2[nH]ncc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7148) True values: tensor(1.) O=NN(c1ccc([N+](=O)[O-])cc1)C1OC(CO)C(O)C1O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9212) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9265) True values: tensor(1.) O=[N+]([O-])c1ccc2c3cccc4ccc([N+](=O)[O-])c(c5cccc1c25)c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5613) True values: tensor(1.) COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8941) True values: tensor(1.) CN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9118) True values: tensor(1.) O=[N+]([O-])c1cc2ccc3cc([N+](=O)[O-])cc4ccc(c1)c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9193) True values: tensor(1.) Cc1c([N+](=O)[O-])c2ccccc2c2ccc3ccccc3c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7535) True values: tensor(1.) O=[N+]([O-])c1c(-c2ccc(Cl)cc2)nc2sccn12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.2174) True values: tensor(1.) O=[N+]([O-])c1ccccc1SSC(Cl)=C(Cl)C(F)(F)F
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4707) True values: tensor(1.) COc1ccc(C(O)=Nc2ccccc2)cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8927) True values: tensor(1.) CN(C)CCCN=c1c2ccccc2[nH]c2c(N(C)C)ccc([N+](=O)[O-])c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8398) True values: tensor(1.) O=[N+]([O-])c1cc2ccccc2c2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8863) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])cccc3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4149) True values: tensor(1.) CCC(Cl)=[N+]([O-])O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7692) True values: tensor(1.) O=[N+]([O-])c1cc(C(O)=Nc2cccc(Cl)c2)cs1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5876) True values: tensor(1.) O=[N+]([O-])c1c(O)ccc2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6961) True values: tensor(1.) O=[N+]([O-])c1ccc2cc3c(cc2c1)C=CC(O)C3O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8919) True values: tensor(1.) Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5612) True values: tensor(1.) CC(=O)OCc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8957) True values: tensor(1.) O=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8919) True values: tensor(1.) O=[N+]([O-])c1ccc(OCC2CO2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7739) True values: tensor(1.) N#Cc1cccc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4517) True values: tensor(1.) COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8760) True values: tensor(1.) O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc3ccccc3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.1914) True values: tensor(1.) [O-][N+](O)=C=Cc1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7179) True values: tensor(1.) COc1nsc2cc([N+](=O)[O-])ccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7767) True values: tensor(1.) O=[N+]([O-])c1ccc2c(Cl)nsc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9397) True values: tensor(1.) O=[N+]([O-])c1cccc(N=C(O)c2csc([N+](=O)[O-])c2)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9602) True values: tensor(1.) O=c1c2[nH]c3ccccc3c2nnn1N=Cc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7328) True values: tensor(1.) O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(O)cccc13)OCO2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6091) True values: tensor(1.) C=COc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7937) True values: tensor(1.) N#Cc1cccc(C=Cc2ccc([N+](=O)[O-])cc2)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8359) True values: tensor(1.) O=[N+]([O-])c1cc2c3c(c1)CCc1cccc(c1-3)CC2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9161) True values: tensor(1.) O=[N+]([O-])c1cc2ccc(N(CCCl)CCCl)cc2o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9198) True values: tensor(1.) O=[N+]([O-])c1ccc2c3c(cccc13)-c1cc3ccccc3cc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8882) True values: tensor(1.) Cn1c2ccccc2c2cc([N+](=O)[O-])ccc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9027) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])cc3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9218) True values: tensor(1.) CC(=O)Oc1c(OC(C)=O)c2c([N+](=O)[O-])ccc3c4ccccc4c4cccc1c4c23
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4611) True values: tensor(1.) [O-][N+](O)=CCl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8832) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)CCc1c-2ccc2c1CCCC2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.3680) True values: tensor(1.) CCC(=O)OCc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7567) True values: tensor(1.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8420) True values: tensor(1.) O=[N+]([O-])c1ccc(CO)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7565) True values: tensor(1.) O=NN(c1ccc([N+](=O)[O-])cc1)C1OCC(O)C(O)C1O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8751) True values: tensor(1.) N=C(O)c1csc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9238) True values: tensor(1.) O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4331) True values: tensor(1.) O=[N+]([O-])c1ccc(N=C(O)c2cc(Cl)ccc2O)c(Cl)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6815) True values: tensor(1.) CC(C)(C)OC(O)=NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.2790) True values: tensor(1.) O=C(O)Cc1ccccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.0723) True values: tensor(1.) O=C(O)CC=[N+]([O-])O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9394) True values: tensor(1.) Cc1cn2c([N+](=O)[O-])c(-c3ccc([N+](=O)[O-])cc3)nc2s1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8409) True values: tensor(1.) O=CC=Cc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9331) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c4ccccc4cc4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6407) True values: tensor(1.) O=[N+]([O-])c1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8300) True values: tensor(1.) CC(C)CN=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4368) True values: tensor(1.) O=[N+]([O-])c1ccc(C=Cc2ccccc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7264) True values: tensor(1.) O=[N+]([O-])c1cccc2cnsc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9500) True values: tensor(1.) N#[N+]c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6454) True values: tensor(1.) Cc1ccc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8495) True values: tensor(1.) O=Cc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8046) True values: tensor(1.) O=[N+]([O-])c1ccc2oc3ccccc3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9171) True values: tensor(1.) O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8924) True values: tensor(1.) N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9001) True values: tensor(1.) NNc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8694) True values: tensor(1.) CN(C)CCCN=c1c2ccccc2[nH]c2cc([N+](=O)[O-])ccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4804) True values: tensor(1.) O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9286) True values: tensor(1.) O=[N+]([O-])c1cc(C(O)=Nc2ccccc2[N+](=O)[O-])cs1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4855) True values: tensor(1.) O=[N+]([O-])c1ccc(Cl)c(Cl)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7974) True values: tensor(1.) Cn1c([N+](=O)[O-])nc2ncc(-c3ccccc3)cc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9329) True values: tensor(1.) COc1ccc(N(CCCl)CCCl)c2oc([N+](=O)[O-])cc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7059) True values: tensor(1.) CCCCN(CCO[N+](=O)[O-])[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4667) True values: tensor(1.) O=C(O)c1ccccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9002) True values: tensor(1.) O=[N+]([O-])c1cc2cccc3c4c(c5cccc1c5c23)CCCC4
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8935) True values: tensor(1.) CC(C)OC(=O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8927) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3ccc(O)c4ccc1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6230) True values: tensor(1.) O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6140) True values: tensor(1.) Cc1ccc2ccccc2c1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7841) True values: tensor(1.) O=CC=Cc1ccccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6517) True values: tensor(1.) O=C(O)c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8346) True values: tensor(1.) Cc1cc(N)cc([N+](=O)[O-])c1N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5045) True values: tensor(1.) COc1cccc(C=Cc2ccc([N+](=O)[O-])cc2)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9053) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)c([N+](=O)[O-])cc1cccc([N+](=O)[O-])c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8772) True values: tensor(1.) O=[N+]([O-])c1cccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8883) True values: tensor(1.) Nc1ccc(Cc2ccc(N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8946) True values: tensor(1.) Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9138) True values: tensor(1.) O=[N+]([O-])C1=Cc2c3ccc4ccccc4c3cc3cccc1c23
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8618) True values: tensor(1.) Nc1ccc2[nH]c3ccccc3c2c1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9440) True values: tensor(1.) Cc1cn2c(N=O)c(-c3ccc([N+](=O)[O-])cc3)nc2s1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6620) True values: tensor(1.) O=[N+]([O-])C(Br)(Br)Br
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9554) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2nc(N(CCO)CCO)c3ccccc3n2)s1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7668) True values: tensor(1.) O=[N+]([O-])c1ccc2sncc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9042) True values: tensor(1.) O=[N+]([O-])c1ccc2c(ccc3ccc([N+](=O)[O-])cc32)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9331) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3cc4ccccc4c4ccc1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8303) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)[nH]c1ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6132) True values: tensor(1.) Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9298) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C=CCC4
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9113) True values: tensor(1.) O=[N+]([O-])c1cc([N+](=O)[O-])c2c3c(c4cccc5ccc1c2c54)CCCC3
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4226) True values: tensor(1.) O=C(O)Cc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7417) True values: tensor(1.) Cc1c([N+](=O)[O-])ccc2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8547) True values: tensor(1.) N=C(O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8309) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1O2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8869) True values: tensor(1.) O=[N+]([O-])c1cccc(S(=O)(=O)OCC2CO2)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9531) True values: tensor(1.) O=C1N=C(O)CN1N=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8645) True values: tensor(1.) Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.1686) True values: tensor(1.) O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5100) True values: tensor(1.) Cc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9246) True values: tensor(1.) O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8937) True values: tensor(1.) O=[N+]([O-])c1ccc2[nH]c3ccc([N+](=O)[O-])cc3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9104) True values: tensor(1.) O=[N+]([O-])c1cc2cccc3ccc4cccc1c4c32
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6443) True values: tensor(1.) COc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9506) True values: tensor(1.) O=[N+]([O-])c1ccc2nc3c([N+](=O)[O-])cccc3nc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8818) True values: tensor(1.) O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9264) True values: tensor(1.) O=[N+]([O-])c1ccc2c3c4c(cccc4c4ccccc4c13)C1OC21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8202) True values: tensor(1.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7630) True values: tensor(1.) [O-][N+](O)=C(Cl)Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8148) True values: tensor(1.) Cc1ccc([N+](=O)[O-])cc1N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9361) True values: tensor(1.) COc1ccc2oc([N+](=O)[O-])cc2c1N(CCCl)CCCl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6739) True values: tensor(1.) O=[N+]([O-])c1c2c(cc3ccccc13)C(O)C(O)C=C2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9806) True values: tensor(1.) O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9073) True values: tensor(1.) O=[N+]([O-])c1ccc2c3c1ccc1cccc(c13)C1OC21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9560) True values: tensor(1.) O=[N+]([O-])c1ccc2nc3cc([N+](=O)[O-])ccc3nc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9119) True values: tensor(1.) Nc1ncnc2c1ncn2-c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8871) True values: tensor(1.) Cn1c([N+](=O)[O-])nc2c3cccnc3ccc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6603) True values: tensor(1.) O=[N+]([O-])c1ccc(C=Cc2cccc([N+](=O)[O-])c2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6110) True values: tensor(1.) O=[N+]([O-])c1ccc(Br)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9324) True values: tensor(1.) Cn1ccsc1=[N+]=Nc1c(-c2ccccc2)n(C)c2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7886) True values: tensor(1.) Cc1cc(N)c(C)c([N+](=O)[O-])c1N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9199) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)cc([N+](=O)[O-])c1ccc([N+](=O)[O-])cc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8584) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8355) True values: tensor(1.) Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9560) True values: tensor(1.) O=[N+]([O-])c1ccc2nc3ccc([N+](=O)[O-])cc3nc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7713) True values: tensor(1.) O=Cc1cccc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9223) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)-c1cc3ccccc3c3cccc-2c13
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8682) True values: tensor(1.) O=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9014) True values: tensor(1.) O=[N+]([O-])c1cccc2c1-c1cccc3c([N+](=O)[O-])ccc-2c13
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9332) True values: tensor(1.) CCOC(=O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8037) True values: tensor(1.) COCC(O)Cn1cc([N+](=O)[O-])nc1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.3357) True values: tensor(1.) O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8777) True values: tensor(1.) O=c1c(=O)c2c([N+](=O)[O-])ccc3ccc4cccc1c4c32
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7461) True values: tensor(1.) Cn1cc2ccc([N+](=O)[O-])cc2n1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9658) True values: tensor(1.) O=[N+]([O-])c1ccc(C=NN2CCN=C2O)o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9196) True values: tensor(1.) O=[N+]([O-])c1ccc(NO)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8806) True values: tensor(1.) COc1cc(N)c([N+](=O)[O-])cc1N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7974) True values: tensor(1.) CC(O)=Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8493) True values: tensor(1.) O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9162) True values: tensor(1.) O=[N+]([O-])c1ccc2c3c(c4c([N+](=O)[O-])ccc5ccc1c2c54)CCCC3
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8126) True values: tensor(1.) Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8309) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)Oc1cc([N+](=O)[O-])ccc1O2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5069) True values: tensor(1.) O=C(O)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9171) True values: tensor(1.) Nc1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc2ncnc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8053) True values: tensor(1.) O=[N+]([O-])c1c2ccccc2cc2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8662) True values: tensor(1.) COc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8791) True values: tensor(1.) O=[N+]([O-])c1cccc2c1-c1cccc3cccc-2c13
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9242) True values: tensor(1.) O=Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8823) True values: tensor(1.) O=[N+]([O-])c1cccc2c1cc([N+](=O)[O-])c1cccc([N+](=O)[O-])c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8302) True values: tensor(1.) CN(C(=O)c1csc([N+](=O)[O-])c1)c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8918) True values: tensor(1.) Nc1ccc([N+](=O)[O-])cc1N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8692) True values: tensor(1.) Cc1ccc([N+](=O)[O-])cc1N=O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5265) True values: tensor(1.) COc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8410) True values: tensor(1.) Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8407) True values: tensor(1.) O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9019) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3cccc4c3c2c1C1OC41
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7761) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2ccccc2)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9667) True values: tensor(1.) CCCCCCN(N=O)C(=N)N[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8259) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7812) True values: tensor(1.) O=[N+]([O-])C1=Cc2cccc3cccc1c23
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9081) True values: tensor(1.) O=[N+]([O-])C1=Cc2c3c1cccc3cc1ccc3ccccc3c21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8641) True values: tensor(1.) N=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8988) True values: tensor(1.) O=[N+]([O-])c1ccc2oc3ccc([N+](=O)[O-])cc3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8749) True values: tensor(1.) Nc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1ncn2C1CC(O)C(CO)O1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8797) True values: tensor(1.) Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9215) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2nc3n(c2[N+](=O)[O-])CCS3)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8559) True values: tensor(1.) O=C(O)c1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8841) True values: tensor(1.) O=[N+]([O-])c1ccc2cccc3c2c1C=C3
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8550) True values: tensor(1.) O=c1oc2ccc([N+](=O)[O-])c3ccc4cccc1c4c23
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7970) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)NCC2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7882) True values: tensor(1.) O=[N+]([O-])c1nc2ccccc2[nH]1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7499) True values: tensor(1.) COC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(OC)cccc13)OCO2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8892) True values: tensor(1.) Cc1ccc([N+](=O)[O-])c2c(=NCCCN(C)C)c3ccccc3[nH]c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8375) True values: tensor(1.) O=[N+]([O-])c1cc2c(ccc3ccccc32)c2c1C=CC(O)C2O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.3921) True values: tensor(1.) O=[N+]([O-])c1ccc(Cl)cc1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.3915) True values: tensor(1.) O=[N+]([O-])c1cc(Cl)ccc1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8824) True values: tensor(1.) Cc1c(N)cc([N+](=O)[O-])cc1N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9273) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)C=CCC4
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9086) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])c4c5c(c1c2c34)CCCC5
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9040) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)oc1ccc([N+](=O)[O-])cc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7156) True values: tensor(1.) CCN(CCO[N+](=O)[O-])[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7437) True values: tensor(1.) O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9654) True values: tensor(1.) O=[N+]([O-])c1ccc(C=Nn2cccn2)o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8931) True values: tensor(1.) O=C1c2ccccc2-c2cc([N+](=O)[O-])ccc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9286) True values: tensor(1.) CCCOC(=O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8984) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)-c1cccc3cccc-2c13
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6132) True values: tensor(1.) Nc1cc([N+](=O)[O-])cc(Cl)c1O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9470) True values: tensor(1.) N#CC(C#N)=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8866) True values: tensor(1.) CCCCN=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7701) True values: tensor(1.) CC(=O)c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8503) True values: tensor(1.) Cc1cccc(N=C(O)c2csc([N+](=O)[O-])c2)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7411) True values: tensor(1.) Nc1cc([N+](=O)[O-])ccc1O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8814) True values: tensor(1.) O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc([N+](=O)[O-])c21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.1060) True values: tensor(1.) O=C(O)c1c[n+]([O-])c2ccccc2[n+]1[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7263) True values: tensor(1.) O=[N+]([O-])c1ccc2ccccc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8579) True values: tensor(1.) O=[N+]([O-])c1cccc2c1ccc1ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8895) True values: tensor(1.) Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5860) True values: tensor(1.) Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8994) True values: tensor(1.) Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8636) True values: tensor(1.) O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7018) True values: tensor(1.) O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6593) True values: tensor(1.) O=[N+]([O-])c1ccc2c(O)nsc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9131) True values: tensor(1.) O=[N+]([O-])C1=Cc2cc3cc4ccccc4cc3c3cccc1c23
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5531) True values: tensor(1.) CC(=O)c1cccn1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9280) True values: tensor(1.) Nc1ccc(-c2ccc([N+](=O)[O-])cc2N)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5287) True values: tensor(1.) O=C(O)C=Cc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5975) True values: tensor(1.) O=[N+]([O-])c1[nH]cnc1-c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7590) True values: tensor(1.) O=[N+]([O-])c1c(-c2ccc(Cl)cc2)nc2n1CCS2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8904) True values: tensor(1.) O=[N+]([O-])c1ccc2c3c(cccc13)C=C2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8558) True values: tensor(1.) O=c1oc2c([N+](=O)[O-])ccc3ccc4cccc1c4c32
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7831) True values: tensor(1.) CCN(CC)c1ccc2nc3c4ccccc4c(=[NH2+])cc-3oc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8266) True values: tensor(1.) Cn1c([N+](=O)[O-])nc2ccccc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7682) True values: tensor(1.) Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(O)cc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9132) True values: tensor(1.) Nc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8261) True values: tensor(1.) O=[N+]([O-])c1ccc2c3c1ccc1cccc(c13)C(O)C2O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8506) True values: tensor(1.) O=C(Cl)c1cccc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9244) True values: tensor(1.) O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9272) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3cccc4c5ccccc5c1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8818) True values: tensor(1.) O=C(Cl)c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9273) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)CCC=C4
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6216) True values: tensor(1.) O=C(CBr)c1oc([N+](=O)[O-])c(Cl)c1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7014) True values: tensor(1.) O=[N+]([O-])c1ccccc1CCl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5822) True values: tensor(1.) O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8765) True values: tensor(1.) Nc1cc2c(cc1[N+](=O)[O-])[nH]c1ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9558) True values: tensor(1.) O=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6968) True values: tensor(1.) O=C(CBr)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9215) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)CCCC4
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9122) True values: tensor(1.) CC(C)COC(=O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8353) True values: tensor(1.) CCC(C)N=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7763) True values: tensor(1.) O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9248) True values: tensor(1.) CCCCOC(=O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5950) True values: tensor(1.) CC1CN=C(O)N1c1ncc([N+](=O)[O-])s1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8414) True values: tensor(1.) Nc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5435) True values: tensor(1.) CC(=O)c1oc([N+](=O)[O-])c(Cl)c1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9053) True values: tensor(1.) O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc3c([N+](=O)[O-])cccc3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8353) True values: tensor(1.) Cc1ccccc1N=C(O)c1csc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9034) True values: tensor(1.) O=[N+]([O-])c1cc2cc3ccc4cccc5ccc(c2o1)c3c45
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8997) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)sc1ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9249) True values: tensor(1.) CC(O)=Nc1ccc(C=Nn2nnc3ccnc-3c2O)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5739) True values: tensor(1.) O=[N+]([O-])c1ccc(Sc2ccccc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8731) True values: tensor(1.) Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc([N+](=O)[O-])cc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9320) True values: tensor(1.) O=[N+]([O-])c1ccc2c3ccccc3c3cccc4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8761) True values: tensor(1.) O=[N+]([O-])c1ccc2c(ccc3ccccc32)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8318) True values: tensor(1.) Nc1cccc([N+](=O)[O-])c1N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7126) True values: tensor(1.) Cc1ccc([N+](=O)[O-])c2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8979) True values: tensor(1.) CN(C)CCCNc1c2ccccc2nc2c([N+](=O)[O-])cccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8747) True values: tensor(1.) O=[N+]([O-])c1cc2c3c(ccc2c2ccccc12)C(O)C(O)C=C3
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8317) True values: tensor(1.) O=[N+]([O-])c1ccc2c3c(cccc13)CC2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.2923) True values: tensor(1.) CCCC(=O)OCc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.2098) True values: tensor(1.) CC(C)N=C(NC(C)C)OCc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7578) True values: tensor(1.) C[N+](C)(C)CCNCCc1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9163) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9188) True values: tensor(1.) O=[N+]([O-])c1ccc2cc([N+](=O)[O-])c3ccc([N+](=O)[O-])cc3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9395) True values: tensor(1.) CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9289) True values: tensor(1.) O=[N+]([O-])c1ccc2c3ccccc3c3c([N+](=O)[O-])ccc4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9371) True values: tensor(1.) Nc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1ncn2-c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6613) True values: tensor(1.) COc1cc([N+](=O)[O-])ccc1N=C(C)O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8708) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3cccc4cc(O)c1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9053) True values: tensor(1.) CC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])n1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9217) True values: tensor(1.) Nc1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9242) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c4c(ccc1c24)c1ccccc1[n+]3[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6964) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7079) True values: tensor(1.) Cn1cnc(-c2ccccc2)c1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8665) True values: tensor(1.) Cn1c2cccc(=[NH2+])c-2cc2ccccc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8914) True values: tensor(1.) O=[N+]([O-])c1ccc2cccc3c2c1-c1ccccc1-3
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6018) True values: tensor(1.) O=C(C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7954) True values: tensor(1.) O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6498) True values: tensor(1.) COc1nsc2c([N+](=O)[O-])cccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8946) True values: tensor(1.) CCCN=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8702) True values: tensor(1.) O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4337) True values: tensor(1.) CN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7458) True values: tensor(1.) O=[N+]([O-])c1ccc2[nH]ccc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9147) True values: tensor(1.) COc1ccc(NC(=O)c2csc([N+](=O)[O-])c2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8823) True values: tensor(1.) O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7501) True values: tensor(1.) O=[N+]([O-])c1cccc2c1oc1ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8812) True values: tensor(1.) O=[N+]([O-])c1ccc(OC2CO2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7227) True values: tensor(1.) Nc1ccc(Cl)cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9521) True values: tensor(1.) Cc1ccc(NN=NCc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9126) True values: tensor(1.) Cc1ccc(N=[N+]([O-])c2ccc(C)c(N)c2)cc1N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9342) True values: tensor(1.) Nc1ccc2ccccc2c1N=Nc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9215) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)CCCC4
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8406) True values: tensor(1.) CC(C)(C)CN=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9233) True values: tensor(1.) O=[N+]([O-])c1ccc2c(ccc3c4ccccc4ccc23)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9509) True values: tensor(1.) O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1N=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5859) True values: tensor(1.) O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8777) True values: tensor(1.) Cc1c(N)cc(N)cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6249) True values: tensor(1.) O=[N+]([O-])c1cccc2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8545) True values: tensor(1.) CC(C)N=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8543) True values: tensor(1.) Nc1ccc(NCCO)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7981) True values: tensor(1.) O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8987) True values: tensor(1.) O=[N+]([O-])c1ccc2sc3ccccc3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9053) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)c([N+](=O)[O-])cc1c([N+](=O)[O-])cccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8118) True values: tensor(1.) CCc1cccc(N=C(O)c2csc([N+](=O)[O-])c2)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8430) True values: tensor(1.) O=[N+]([O-])c1cc2cccc3cccc(o1)c32
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9034) True values: tensor(1.) CN(Cc1ccc([N+](=O)[O-])cc1)N=O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.1877) True values: tensor(1.) CCCCC(CC)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9115) True values: tensor(1.) Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8730) True values: tensor(1.) O=[N+]([O-])c1ccc(C2N=C(O)c3ccccc3N2)s1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8621) True values: tensor(1.) Nc1ccc2c([nH]c3ccccc32)c1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7545) True values: tensor(1.) Nc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1ncn2C1OC(CO)C(O)C1O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8686) True values: tensor(1.) CN(C)CCCN=c1c2ccccc2[nH]c2cccc([N+](=O)[O-])c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8156) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)CCc1ccccc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8768) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3ccccc3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9253) True values: tensor(1.) CN(C)C(=O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9140) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)-c1ccc([N+](=O)[O-])c3cccc-2c13
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8379) True values: tensor(1.) O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8561) True values: tensor(1.) Cn1c2cc(=[NH2+])ccc-2cc2ccccc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5044) True values: tensor(1.) Cc1ccc(C)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9047) True values: tensor(1.) O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc3cccc([N+](=O)[O-])c3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7036) True values: tensor(1.) CN(C)[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7517) True values: tensor(1.) O=[N+]([O-])c1ccc(CCO)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.1777) True values: tensor(1.) CC(C)=[N+]([O-])[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8959) True values: tensor(1.) O=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7586) True values: tensor(1.) O=[N+]([O-])c1cccc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9401) True values: tensor(1.) Nc1ncnc2c1nc(-c1ccc([N+](=O)[O-])cc1)n2-c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9690) True values: tensor(1.) CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9242) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c4ccccc4[n+]([O-])c4ccc1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6140) True values: tensor(1.) Nc1cc(Cl)c([N+](=O)[O-])cc1O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8640) True values: tensor(1.) Cc1c([N+](=O)[O-])cnc2c1nc1c(C)cccn12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8927) True values: tensor(1.) O=[N+]([O-])c1cc2c3c(cccc3c1)-c1ccccc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8087) True values: tensor(1.) CC1(c2ccc([N+](=O)[O-])cc2)CO1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8663) True values: tensor(1.) O=[N+]([O-])c1ccccc1SSC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5665) True values: tensor(1.) O=C(O)c1cccc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9206) True values: tensor(1.) O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6154) True values: tensor(1.) COc1nsc2cccc([N+](=O)[O-])c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8961) True values: tensor(1.) O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8492) True values: tensor(1.) COc1cccc(N=C(O)c2csc([N+](=O)[O-])c2)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9024) True values: tensor(1.) NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7992) True values: tensor(1.) O=[N+]([O-])C(Cl)(Cl)Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9102) True values: tensor(1.) CCc1ccc(NC(=O)c2csc([N+](=O)[O-])c2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9159) True values: tensor(1.) Nc1ccc(-c2ccc(N)cc2[N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8897) True values: tensor(1.) Nc1ccc(N)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9454) True values: tensor(1.) O=CC=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6770) True values: tensor(1.) Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8748) True values: tensor(1.) CCCCCN=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8805) True values: tensor(1.) O=[N+]([O-])c1ccc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7808) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)CC=C2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9267) True values: tensor(1.) O=Nc1ccc2ccc3c([N+](=O)[O-])ccc4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4440) True values: tensor(1.) COC(=O)c1oc([N+](=O)[O-])c(Cl)c1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7809) True values: tensor(1.) CCc1ccccc1N=C(O)c1csc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6416) True values: tensor(1.) Cc1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7996) True values: tensor(1.) Cc1ccc(N)cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9197) True values: tensor(1.) CCCCCOC(=O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8251) True values: tensor(1.) COc1ccc2cc([N+](=O)[O-])oc3cccc1c23
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.0549) True values: tensor(1.) CN=C(O)C=C(C)OP(=O)(OC)OC
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8783) True values: tensor(1.) Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8610) True values: tensor(1.) COc1ccc([N+](=O)[O-])c2c(=NCCCN(C)C)c3ccccc3[nH]c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6517) True values: tensor(1.) CC(C)(N=O)[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6943) True values: tensor(1.) CN(CCO[N+](=O)[O-])[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.3387) True values: tensor(1.) O=[N+]([O-])c1cccc(O)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7710) True values: tensor(1.) Nc1ccc([N+](=O)[O-])cc1Cl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7144) True values: tensor(1.) O=C1N=C(O)c2ccc([N+](=O)[O-])cc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8767) True values: tensor(1.) Cc1cc(N)c([N+](=O)[O-])cc1N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7745) True values: tensor(1.) O=[N+]([O-])c1ccc2c[nH]nc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9133) True values: tensor(1.) O=[N+]([O-])c1cc2ccc3cccc4ccc(c1)c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9365) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3nc4ccccc4c4ccc1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9665) True values: tensor(1.) O=[N+]([O-])c1ccc(C=NN2CCCN=C2O)o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8600) True values: tensor(1.) O=[N+]([O-])c1cnc2c(c1)nc1ccccn12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6616) True values: tensor(1.) CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8906) True values: tensor(1.) COc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(O)=Nc2cccc([N+](=O)[O-])c2)cc2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.0772) True values: tensor(1.) [O-][N+](O)=CCO
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5490) True values: tensor(1.) CC(C)(Cl)[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7693) True values: tensor(1.) COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7402) True values: tensor(1.) O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8387) True values: tensor(1.) COc1ccccc1N=C(O)c1csc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7382) True values: tensor(1.) COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8539) True values: tensor(1.) COc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9298) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)CCC=C4
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8609) True values: tensor(1.) Cc1ccc(N=Nc2c(O)ccc3ccccc23)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8781) True values: tensor(1.) Nc1cc2[nH]c3ccccc3c2cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4825) True values: tensor(1.) N#CCc1ccccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8433) True values: tensor(1.) O=[N+]([O-])c1ccc2cc3ccccc3cc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9495) True values: tensor(1.) O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8750) True values: tensor(1.) CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9113) True values: tensor(1.) COC(=O)c1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8896) True values: tensor(1.) COC(=O)C(C)=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.3798) True values: tensor(1.) O=[N+]([O-])c1nccn1CC(O)=NCc1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6137) True values: tensor(1.) Cc1ncc([N+](=O)[O-])n1CCO
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4839) True values: tensor(1.) O=[N+]([O-])c1cccc(Br)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9412) True values: tensor(1.) O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4604) True values: tensor(1.) O=[N+]([O-])c1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8692) True values: tensor(1.) O=[N+]([O-])c1cc(C(O)=Nc2ccccc2)cs1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5546) True values: tensor(1.) O=[N+]([O-])c1ccccc1CCO
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9374) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9265) True values: tensor(1.) O=[N+]([O-])c1ccc2c3c([N+](=O)[O-])ccc4cccc(c5cccc1c52)c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7912) True values: tensor(1.) O=c1oc2ccc([N+](=O)[O-])cc2c2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4789) True values: tensor(1.) O=[N+]([O-])c1ccc(Oc2ccccc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8720) True values: tensor(1.) Cc1ccc(C)c2c1[nH]c1ccc([N+](=O)[O-])cc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7404) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)C(O)c1ccccc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9396) True values: tensor(1.) O=Nc1c(-c2ccc([N+](=O)[O-])cc2)nc2sccn12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7411) True values: tensor(1.) Nc1ccc([N+](=O)[O-])cc1O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8153) True values: tensor(1.) COc1cc([N+](=O)[O-])ccc1N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6916) True values: tensor(1.) CCOc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7995) True values: tensor(1.) O=c1oc2cc([N+](=O)[O-])ccc2c2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7645) True values: tensor(1.) O=[N+]([O-])c1cc(C(O)=Nc2ccccc2Cl)cs1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8670) True values: tensor(1.) Nc1cc([N+](=O)[O-])c(N)cc1F
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8134) True values: tensor(1.) O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ccccc2)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.3962) True values: tensor(1.) O=[N+]([O-])c1ccc(C=Cc2cccc(Cl)c2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9190) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8534) True values: tensor(1.) CN=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9365) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c4ccccc4nc4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8502) True values: tensor(1.) CCC(C)OC(=O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8927) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c(O)ccc4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7497) True values: tensor(1.) CN1CNc2c1n[c-][n+](O)c2N
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7851) True values: tensor(1.) CC(=O)OCN(C)[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6076) True values: tensor(1.) CC(Cl)(Cl)[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9524) True values: tensor(1.) O=C(C(Cl)Cl)N1CCN(c2ncc([N+](=O)[O-])s2)C1=O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9308) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])c4ccccc4c4ccc1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8962) True values: tensor(1.) CN(C)CCCN=c1c2ccccc2[nH]c2c(N(CCO)CCO)ccc([N+](=O)[O-])c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9223) True values: tensor(1.) Cc1ccc(NC(=O)c2csc([N+](=O)[O-])c2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6727) True values: tensor(1.) O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.2572) True values: tensor(1.) NC(CCC(O)=NC(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)=NCC(=O)O)C(=O)O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5728) True values: tensor(1.) O=[N+]([O-])c1cc(-c2ccccc2)cc([N+](=O)[O-])c1O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8834) True values: tensor(1.) Cn1c2ccccc2c(=[NH2+])c2ccccc21
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4945) True values: tensor(1.) CCOc1ccccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9299) True values: tensor(1.) COC(=O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7957) True values: tensor(1.) Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7554) True values: tensor(1.) O=[N+]([O-])c1ccc2nc[nH]c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6983) True values: tensor(1.) O=[N+]([O-])c1cc[n+]([O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9285) True values: tensor(1.) O=[N+]([O-])c1ccc2c3cccc4cccc(c5cccc1c52)c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9163) True values: tensor(1.) CC(O)=NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7714) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8959) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)CCc1cc3c(cc1-2)CCc1ccccc1-3
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9212) True values: tensor(1.) O=C(Nc1ccc(F)cc1)c1csc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7005) True values: tensor(1.) Nc1ccc(O)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6583) True values: tensor(1.) CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9105) True values: tensor(1.) O=[N+]([O-])c1c2c3c(ccc4cccc(c43)CC2)c2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9268) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2nc(=NCCO)c3ccccc3[nH]2)s1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9049) True values: tensor(1.) O=[N+]([O-])c1ccc2c(ccc3cc([N+](=O)[O-])ccc32)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7735) True values: tensor(1.) Cc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9085) True values: tensor(1.) CCN=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9299) True values: tensor(1.) O=[N+]([O-])c1c2ccccc2c2ccc3cccc4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6531) True values: tensor(1.) CC(=O)c1cccc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8863) True values: tensor(1.) O=[N+]([O-])c1cc(O)c2ccc3cccc4ccc1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7063) True values: tensor(1.) Cn1cc2cccc([N+](=O)[O-])c2n1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9121) True values: tensor(1.) O=C(Nc1ccc(Br)cc1)c1csc([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9106) True values: tensor(1.) O=[N+]([O-])c1cc2c(cc3ccc4cccc5ccc2c3c45)o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7198) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)Oc1ccccc1O2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9679) True values: tensor(1.) N=C(O)NN=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7759) True values: tensor(1.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8714) True values: tensor(1.) Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.2723) True values: tensor(1.) [O-][N+](=Nc1ccccc1)c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8869) True values: tensor(1.) O=[N+]([O-])c1ccc2c(O)cc3cccc4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.4654) True values: tensor(1.) O=[N+]([O-])c1ccccc1Br
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9333) True values: tensor(1.) CC(C)(C)OC(=O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7719) True values: tensor(1.) Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9238) True values: tensor(1.) Nc1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8503) True values: tensor(1.) CC(C)(C)N=C(O)C=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8173) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)Cc1cccc([N+](=O)[O-])c1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6443) True values: tensor(1.) COC(O)=NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8803) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)CCc1cc([N+](=O)[O-])ccc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8289) True values: tensor(1.) O=[N+]([O-])c1ccc2[nH]c3ccccc3c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9308) True values: tensor(1.) O=[N+]([O-])c1ccc2ccc3c4ccccc4c([N+](=O)[O-])c4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7368) True values: tensor(1.) Cn1ccnc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7702) True values: tensor(1.) O=[N+]([O-])c1ccc(S)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8258) True values: tensor(1.) O=[N+]([O-])c1cnc(N2CCN=C2O)s1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8966) True values: tensor(1.) O=[N+]([O-])c1cc2c3c(ccc4cc([N+](=O)[O-])cc(c43)CC2)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9493) True values: tensor(1.) O=Cc1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7907) True values: tensor(1.) O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8337) True values: tensor(1.) CNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8147) True values: tensor(1.) COC(=O)c1ccc([N+](=O)[O-])c2c(=NCCCN(C)C)c3ccccc3[nH]c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8011) True values: tensor(1.) Cc1c(N)cc([N+](=O)[O-])c(N)c1C
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7500) True values: tensor(1.) Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8975) True values: tensor(1.) O=C(OCC1CO1)c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6273) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2ccccc2)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9124) True values: tensor(1.) O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9352) True values: tensor(1.) O=[N+]([O-])c1ccc2c(ccc3cc4c(ccc5ccccc54)cc32)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8345) True values: tensor(1.) O=[N+]([O-])c1cc(C(O)=Nc2cccc(F)c2)cs1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8106) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)oc1ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9202) True values: tensor(1.) Nc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7757) True values: tensor(1.) Nc1ccc(CO)c([N+](=O)[O-])c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9079) True values: tensor(1.) O=[N+]([O-])c1ccc2c3c(ccc([N+](=O)[O-])c13)-c1ccccc1-2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8225) True values: tensor(1.) Nc1cc([N+](=O)[O-])ccc1CO
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7401) True values: tensor(1.) Cc1ncc([N+](=O)[O-])n1C
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8026) True values: tensor(1.) CC(=O)N(O)c1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7597) True values: tensor(1.) O=[N+]([O-])c1ccc2ncccc2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6701) True values: tensor(1.) O=[N+]([O-])c1cc[n+]([O-])c2ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8893) True values: tensor(1.) Nc1ccc([N+](=O)[O-])c(N)c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6349) True values: tensor(1.) O=C(c1ccc([N+](=O)[O-])cc1)C1OC1c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9535) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2csc(N=CO)n2)o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.6241) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)Oc1cc(Cl)c(Cl)cc1O2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9242) True values: tensor(1.) O=[N+]([O-])c1ccc(-c2nc3sccn3c2[N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7761) True values: tensor(1.) O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9265) True values: tensor(1.) NC(=NO)c1ccc([N+](=O)[O-])o1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7686) True values: tensor(1.) O=[N+]([O-])c1cccc2c1[nH]c1ccccc12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8912) True values: tensor(1.) CCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7924) True values: tensor(1.) N=c1[nH]cc([N+](=O)[O-])s1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9695) True values: tensor(1.) CCCCN(N=O)C(=N)N[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.3455) True values: tensor(1.) O=[N+]([O-])c1ccc2c(O)nnc(O)c2c1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9682) True values: tensor(1.) CCN(N=O)C(=N)N[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7330) True values: tensor(1.) N=C(NO)c1ccccc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7868) True values: tensor(1.) N=c1[nH]c2ccc([N+](=O)[O-])cc2s1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9719) True values: tensor(1.) CN(N=O)C(=N)N[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7317) True values: tensor(1.) Nc1c2ncnc-2[nH]c[n+]1[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.7569) True values: tensor(1.) O=[N+]([O-])c1ccc(CBr)cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.5655) True values: tensor(1.) CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9786) True values: tensor(1.) CCCN(C(=N)N=NO)[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9680) True values: tensor(1.) CCCCCN(N=O)C(=N)N[N+](=O)[O-]
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9254) True values: tensor(1.) Cn1c([N+](=O)[O-])cnc1-c1n[nH]c(=N)s1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8937) True values: tensor(1.) Nc1ncnc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c12
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8005) True values: tensor(1.) NC(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.8755) True values: tensor(1.) C[N+]([O-])(CCCl)CCCl
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9299) True values: tensor(1.) O=[N+]([O-])c1ccc(NC(O)=NCCCl)s1
Tasks: 1 Ames Mutagenicity ********************** Predict values: tensor(0.9587) True values: tensor(1.) CC(C)CN(N=O)C(=N)N[N+](=O)[O-]
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9443) True values: tensor(1.) O=[N+]([O-])c1cc[n+]([O-])cc1
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9601) True values: tensor(1.) COc1cc([N+](=O)[O-])ccc1N
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9690) True values: tensor(1.) O=CC=Cc1ccc([N+](=O)[O-])cc1
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.8997) True values: tensor(1.) Nc1cc(Cl)c([N+](=O)[O-])cc1O
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9451) True values: tensor(1.) Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9564) True values: tensor(1.) Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.9129) True values: tensor(1.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.7247) True values: tensor(1.) Nc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
Tasks: 3 Eye irritation ********************** Predict values: tensor(0.4689) True values: tensor(0.) O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1
Tasks: 5 Cardiotoxicity1 ********************** Predict values: tensor(0.0865) True values: tensor(0.) CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
Tasks: 6 Cardiotoxicity5 ********************** Predict values: tensor(0.5017) True values: tensor(0.) CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
Tasks: 7 Cardiotoxicity10 ********************** Predict values: tensor(0.4654) True values: tensor(1.) CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
Tasks: 8 Cardiotoxicity30 ********************** Predict values: tensor(0.5262) True values: tensor(0.) CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0218) True values: tensor(0.) CC(=O)c1ccc([N+](=O)[O-])cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0209) True values: tensor(0.) CC(=O)c1cccc([N+](=O)[O-])c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0153) True values: tensor(0.) CC(C)(Cl)[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1327) True values: tensor(0.) Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1311) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1489) True values: tensor(0.) Cc1ccc(C)c([N+](=O)[O-])c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.6495) True values: tensor(1.) Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2720) True values: tensor(0.) Cc1ccc2ccccc2c1[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1951) True values: tensor(0.) Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0069) True values: tensor(0.) CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0343) True values: tensor(0.) CN(N=O)C(=N)N[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0703) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.6732) True values: tensor(1.) COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0696) True values: tensor(0.) N#CCc1ccccc1[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.4668) True values: tensor(0.) Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1062) True values: tensor(0.) Nc1cc([N+](=O)[O-])ccc1O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1994) True values: tensor(0.) Nc1ccc([N+](=O)[O-])c(N)c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0520) True values: tensor(0.) Nc1ccc([N+](=O)[O-])cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2118) True values: tensor(0.) Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2778) True values: tensor(0.) Nc1ccc([N+](=O)[O-])cc1N
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1253) True values: tensor(0.) Nc1ccc([N+](=O)[O-])cc1O
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.3134) True values: tensor(0.) Nc1ccc(Cl)cc1[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0956) True values: tensor(0.) Nc1ccc(O)c([N+](=O)[O-])c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0458) True values: tensor(0.) Nc1cccc([N+](=O)[O-])c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0073) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2714) True values: tensor(0.) O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1077) True values: tensor(0.) O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0319) True values: tensor(0.) O=[N+]([O-])c1ccc(CCO)cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2792) True values: tensor(0.) O=[N+]([O-])c1ccc(Cl)c(Cl)c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2438) True values: tensor(0.) O=[N+]([O-])c1ccc(Cl)cc1Cl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1426) True values: tensor(0.) O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0544) True values: tensor(0.) O=[N+]([O-])c1cccc([N+](=O)[O-])c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1016) True values: tensor(0.) O=[N+]([O-])c1cccc(CCl)c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0466) True values: tensor(0.) O=[N+]([O-])c1cccc(O)c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2585) True values: tensor(0.) O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1134) True values: tensor(0.) O=[N+]([O-])c1cccc2ccccc12
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.1184) True values: tensor(0.) O=[N+]([O-])c1ccccc1CCl
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0721) True values: tensor(0.) O=C(Cl)c1ccc([N+](=O)[O-])cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0564) True values: tensor(0.) O=C(Cl)c1cccc([N+](=O)[O-])c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0637) True values: tensor(0.) O=C(Cl)c1ccccc1[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0106) True values: tensor(0.) O=C(O)c1ccc([N+](=O)[O-])cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0073) True values: tensor(0.) O=C(O)c1cccc([N+](=O)[O-])c1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0074) True values: tensor(0.) O=C(O)c1ccccc1[N+](=O)[O-]
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0088) True values: tensor(0.) O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.2573) True values: tensor(1.) O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
Tasks: 13 CYP3A4 ********************** Predict values: tensor(0.0301) True values: tensor(0.) O=C1OC(=O)c2cc([N+](=O)[O-])ccc21
Tasks: 14 NR-AR ********************** Predict values: tensor(0.1822) True values: tensor(0.) O=Cc1ccc([N+](=O)[O-])cc1
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.7315) True values: tensor(0.) O=Cc1ccc([N+](=O)[O-])cc1
Tasks: 18 NR-ER ********************** Predict values: tensor(0.4782) True values: tensor(1.) O=Cc1ccc([N+](=O)[O-])cc1
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0142) True values: tensor(0.) O=Cc1ccc([N+](=O)[O-])cc1
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0175) True values: tensor(0.) O=Cc1ccc([N+](=O)[O-])cc1
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.3261) True values: tensor(0.) O=Cc1ccc([N+](=O)[O-])cc1
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.7559) True values: tensor(0.) O=Cc1ccc([N+](=O)[O-])cc1
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0474) True values: tensor(0.) O=Cc1ccc([N+](=O)[O-])cc1
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.4353) True values: tensor(0.) O=Cc1ccc([N+](=O)[O-])cc1
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.7949) True values: tensor(0.) O=Cc1ccc([N+](=O)[O-])cc1
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0219) True values: tensor(0.) O=[N+]([O-])c1ccccc1CCl
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0347) True values: tensor(0.) O=[N+]([O-])c1ccccc1CCl
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.6146) True values: tensor(0.) O=[N+]([O-])c1ccccc1CCl
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.1878) True values: tensor(0.) O=[N+]([O-])c1ccccc1CCl
Tasks: 18 NR-ER ********************** Predict values: tensor(0.4262) True values: tensor(0.) O=[N+]([O-])c1ccccc1CCl
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0237) True values: tensor(0.) O=[N+]([O-])c1ccccc1CCl
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0085) True values: tensor(1.) O=[N+]([O-])c1ccccc1CCl
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.5420) True values: tensor(1.) O=[N+]([O-])c1ccccc1CCl
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.4480) True values: tensor(0.) O=[N+]([O-])c1ccccc1CCl
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0732) True values: tensor(0.) O=[N+]([O-])c1ccccc1CCl
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.2755) True values: tensor(0.) O=[N+]([O-])c1ccccc1CCl
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.2375) True values: tensor(0.) O=[N+]([O-])c1ccccc1CCl
Tasks: 14 NR-AR ********************** Predict values: tensor(7.5781e-06) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0001) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.0091) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.0114) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 18 NR-ER ********************** Predict values: tensor(0.0322) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0079) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(8.1521e-05) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.9968) True values: tensor(1.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.1913) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.7296) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.0022) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0107) True values: tensor(0.) O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0276) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.0405) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.3019) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.3317) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 18 NR-ER ********************** Predict values: tensor(0.1754) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0176) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0036) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.1747) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.0264) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0417) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.2184) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.0428) True values: tensor(0.) COc1ccccc1[N+](=O)[O-]
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0272) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.5045) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.5860) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.3569) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 18 NR-ER ********************** Predict values: tensor(0.3486) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.0651) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0053) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.4432) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.4261) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.0586) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.7455) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.3705) True values: tensor(0.) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 14 NR-AR ********************** Predict values: tensor(0.0192) True values: tensor(0.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 15 NR-AR-LBD ********************** Predict values: tensor(0.4572) True values: tensor(0.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 16 NR-AhR ********************** Predict values: tensor(0.8500) True values: tensor(1.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 17 NR-Aromatase ********************** Predict values: tensor(0.2813) True values: tensor(0.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 19 NR-ER-LBD ********************** Predict values: tensor(0.1770) True values: tensor(0.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 20 NR-PPAR-gamma ********************** Predict values: tensor(0.0154) True values: tensor(0.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 21 SR-ARE ********************** Predict values: tensor(0.8020) True values: tensor(1.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 22 SR-ATAD5 ********************** Predict values: tensor(0.5057) True values: tensor(0.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 23 SR-HSE ********************** Predict values: tensor(0.1717) True values: tensor(0.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 24 SR-MMP ********************** Predict values: tensor(0.9295) True values: tensor(1.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 25 SR-p53 ********************** Predict values: tensor(0.5441) True values: tensor(0.) Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3079) True values: tensor(1.9360) Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4229) True values: tensor(3.4510) O=[N+]([O-])c1cccc([N+](=O)[O-])c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3465) True values: tensor(1.3460) Cc1ccc(N)cc1[N+](=O)[O-]
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.2568) True values: tensor(2.0210) Nc1ccc(O)c([N+](=O)[O-])c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.1663) True values: tensor(2.8320) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(3.3760) True values: tensor(4.6410) COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.0072) True values: tensor(1.5950) O=[N+]([O-])c1ccc2ccccc2c1
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.3973) True values: tensor(2.5450) CC(Cl)(Cl)[N+](=O)[O-]
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.4690) True values: tensor(2.3130) Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
Tasks: 26 Acute oral toxicity (LD50) ********************** Predict values: tensor(2.5131) True values: tensor(2.1510) Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 27 LC50DM ********************** Predict values: tensor(4.2045) True values: tensor(3.7160) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 27 LC50DM ********************** Predict values: tensor(6.7923) True values: tensor(9.1610) CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
Tasks: 28 BCF ********************** Predict values: tensor(0.9149) True values: tensor(0.7794) COc1ccc([N+](=O)[O-])cc1
Tasks: 28 BCF ********************** Predict values: tensor(0.5604) True values: tensor(0.8300) Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 29 LC50 ********************** Predict values: tensor(4.4021) True values: tensor(4.0840) Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 29 LC50 ********************** Predict values: tensor(3.6179) True values: tensor(3.3370) Cc1ccc([N+](=O)[O-])cc1N
Tasks: 29 LC50 ********************** Predict values: tensor(3.4122) True values: tensor(3.0790) Nc1ccc([N+](=O)[O-])cc1
Tasks: 29 LC50 ********************** Predict values: tensor(5.4947) True values: tensor(4.9760) Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
Tasks: 29 LC50 ********************** Predict values: tensor(3.5383) True values: tensor(3.7680) Cc1ccc(N)cc1[N+](=O)[O-]
Tasks: 29 LC50 ********************** Predict values: tensor(4.3022) True values: tensor(5.4470) O=[N+]([O-])c1ccccc1[N+](=O)[O-]
Tasks: 29 LC50 ********************** Predict values: tensor(4.4382) True values: tensor(4.9930) Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
Tasks: 30 IGC50 ********************** Predict values: tensor(4.0109) True values: tensor(3.4600) O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
Tasks: 30 IGC50 ********************** Predict values: tensor(3.3786) True values: tensor(2.9300) COc1ccccc1[N+](=O)[O-]
Tasks: 30 IGC50 ********************** Predict values: tensor(4.1756) True values: tensor(5.1600) O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
Tasks: 30 IGC50 ********************** Predict values: tensor(3.9808) True values: tensor(4.1600) O=[N+]([O-])c1ccc(Cl)c(Cl)c1
Tasks: 30 IGC50 ********************** Predict values: tensor(3.5582) True values: tensor(3.4700) Nc1cc([N+](=O)[O-])ccc1O
Tasks: 30 IGC50 ********************** Predict values: tensor(3.1422) True values: tensor(4.1200) Nc1ccc([N+](=O)[O-])cc1
Tasks: 30 IGC50 ********************** Predict values: tensor(3.6208) True values: tensor(3.8300) CCOc1ccc([N+](=O)[O-])cc1
Tasks: 30 IGC50 ********************** Predict values: tensor(3.7508) True values: tensor(3.8800) Nc1ccc(O)c([N+](=O)[O-])c1
Tasks: 30 IGC50 ********************** Predict values: tensor(3.5911) True values: tensor(3.7500) Nc1ccc([N+](=O)[O-])cc1Cl
Tasks: 30 IGC50 ********************** Predict values: tensor(3.4189) True values: tensor(3.4600) O=[N+]([O-])c1ccc2ncccc2c1
Tasks: 30 IGC50 ********************** Predict values: tensor(3.4610) True values: tensor(5.2300) O=Cc1ccc([N+](=O)[O-])o1